1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 671022
• 分子式: C17H23N7O2S
• 平均质量: 389.47522
• 单一同位素质量: 389.16339401
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(c1sc(nn1)N)C)C)CC
• Canonical SMILES: Cc1cc2c(cc1NC(=O)NC(c1nnc(s1)N)C)n(c(=O)n2CC)CC
• InChI: InChI=1S/C17H23N7O2S/c1-5-23-12-7-9(3)11(8-13(12)24(6-2)17(23)26)20-16(25)19-10(4)14-21-22-15(18)27-14/h7-8,10H,5-6H2,1-4H3,(H2,18,22)(H2,19,20,25)
• InChIKey: WENWUJHOXTVIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.3943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5870581
• LogD (pH = 7.4): 1.5870599
• Log P: 1.5870603
• 摩尔折射率: 107.1398 cm^3
• 极化性: 38.484737 Å^3
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -4.02
• 极化表面积: 119.86 Å^2
• 可自由旋转的化学键: 5